def fci_partition_all(mol, m, T, mu, lam=1.0):
beta = 1.0 / T
norb = m.mo_coeff.shape[1]
Z = mp.mpf(0.0)
f = m.get_fock()
hprime = f + lam * (m.get_hcore() - f)
for nalpha in range(0, norb + 1):
for nbeta in range(0, norb + 1):
#print(nalpha,nbeta)
nel = nalpha + nbeta
nelec = (nalpha, nbeta)
h1e = reduce(numpy.dot, (m.mo_coeff.T, hprime, m.mo_coeff))
eri = ao2mo.kernel(m._eri, m.mo_coeff, compact=False)
eri = eri.reshape(norb, norb, norb, norb)
eri = lam * eri
h2e = fci_slow.absorb_h1e(h1e, eri, norb, nelec, .5)
na = cistring.num_strings(norb, nalpha)
nb = cistring.num_strings(norb, nbeta)
N = na * nb
assert (N < 2000)
H = numpy.zeros((N, N))
I = numpy.identity(N)
for i in range(N):
hc = fci_slow.contract_2e(h2e, I[:, i], norb, nelec)
#hc = fci_slow.contract_1e(h1e,I[:,i],norb,nelec)
hc.reshape(-1)
H[:, i] = hc
e, v = numpy.linalg.eigh(H)
#print(e[0] + mol.energy_nuc())
for j in range(N):
ex = mp.mpf(beta * (nel * mu - e[j]))
Z += mp.exp(ex)
return Z
def test_contract(self):
ci1ref = fci_slow.contract_1e(h1e, ci0, norb, nelec)
ci1 = fci.direct_nosym.contract_1e(h1e, ci0, norb, nelec)
self.assertTrue(numpy.allclose(ci1ref, ci1))
ci1ref = fci_slow.contract_2e(h2e, ci0, norb, nelec)
ci1 = fci.direct_nosym.contract_2e(h2e, ci0, norb, nelec)
self.assertTrue(numpy.allclose(ci1ref, ci1))
def test_contract(self):
ci1ref = fci_slow.contract_1e(h1e, ci0, norb, nelec)
ci1 = fci.direct_nosym.contract_1e(h1e, ci0, norb, nelec)
self.assertTrue(numpy.allclose(ci1ref, ci1))
ci1ref = fci_slow.contract_2e(h2e, ci0, norb, nelec)
ci1 = fci.direct_nosym.contract_2e(h2e, ci0, norb, nelec)
self.assertTrue(numpy.allclose(ci1ref, ci1))
def fci_simple(mol, m, lam=1.0):
norb = m.mo_coeff.shape[1]
nelec = mol.nelectron
f = m.get_fock()
hprime = f + lam * (m.get_hcore() - f)
h1e = reduce(numpy.dot, (m.mo_coeff.T, hprime, m.mo_coeff))
eri = ao2mo.kernel(m._eri, m.mo_coeff, compact=False)
eri = lam * eri.reshape(norb, norb, norb, norb)
h2e = fci_slow.absorb_h1e(h1e, eri, norb, nelec, .5)
na = cistring.num_strings(norb, nelec // 2)
N = na * na
assert (N < 2000)
H = numpy.zeros((N, N))
I = numpy.identity(N)
for i in range(N):
hc = fci_slow.contract_2e(h2e, I[:, i], norb, nelec)
hc.reshape(-1)
H[:, i] = hc
e, v = numpy.linalg.eigh(H)
#print(e[0] + mol.energy_nuc())
return e[0] + mol.energy_nuc()